[4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane

C60H76O4P2 — CID 141246742

IUPAC[4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane
SMILESCc1cc(C(C)(C)C)cc(OP(Oc2cc(C(C)(C)C)cc(C)c2C)c2ccc(-c3ccc(P(Oc4cc(C(C)(C)C)cc(C)c4C)Oc4cc(C(C)(C)C)cc(C)c4C)cc3)cc2)c1C
InChIInChI=1S/C60H76O4P2/c1-37-29-47(57(9,10)11)33-53(41(37)5)61-65(62-54-34-48(58(12,13)14)30-38(2)42(54)6)51-25-21-45(22-26-51)46-23-27-52(28-24-46)66(63-55-35-49(59(15,16)17)31-39(3)43(55)7)64-56-36-50(60(18,19)20)32-40(4)44(56)8/h21-36H,1-20H3
InChIKeyZLKMXVBEXHSSBL-UHFFFAOYSA-N
MW923.21 g/mol
LogP17.20
Rot. Bonds11

About [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane

[4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane (PubChem CID 141246742) has the molecular formula C60H76O4P2 and a molecular weight of 923.21 g/mol. Its IUPAC name is [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane.

Molecular Properties

Compound Name[4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane
PubChem CID141246742
Molecular FormulaC60H76O4P2
Molecular Weight923.21 g/mol
Exact Mass922.52
IUPAC Name[4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane
SMILESCc1cc(C(C)(C)C)cc(OP(Oc2cc(C(C)(C)C)cc(C)c2C)c2ccc(-c3ccc(P(Oc4cc(C(C)(C)C)cc(C)c4C)Oc4cc(C(C)(C)C)cc(C)c4C)cc3)cc2)c1C
InChIInChI=1S/C60H76O4P2/c1-37-29-47(57(9,10)11)33-53(41(37)5)61-65(62-54-34-48(58(12,13)14)30-38(2)42(54)6)51-25-21-45(22-26-51)46-23-27-52(28-24-46)66(63-55-35-49(59(15,16)17)31-39(3)43(55)7)64-56-36-50(60(18,19)20)32-40(4)44(56)8/h21-36H,1-20H3
InChIKeyZLKMXVBEXHSSBL-UHFFFAOYSA-N
XLogP17.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane?
The IUPAC name of [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane (CID 141246742) is [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane.
What is the SMILES notation for [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane?
The canonical SMILES for [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane is Cc1cc(C(C)(C)C)cc(OP(Oc2cc(C(C)(C)C)cc(C)c2C)c2ccc(-c3ccc(P(Oc4cc(C(C)(C)C)cc(C)c4C)Oc4cc(C(C)(C)C)cc(C)c4C)cc3)cc2)c1C.
What is the InChIKey of [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane?
The InChIKey is ZLKMXVBEXHSSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76O4P2/c1-37-29-47(57(9,10)11)33-53(41(37)5)61-65(62-54-34-48(58(12,13)14)30-38(2)42(54)6)51-25-21-45(22-26-51)46-23-27-52(28-24-46)66(63-55-35-49(59(15,16)17)31-39(3)43(55)7)64-56-36-50(60(18,19)20)32-40(4)44(56)8/h21-36H,1-20H3.
What are the key properties of [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane?
[4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane has a molecular weight of 923.21 g/mol, XLogP of 17.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphanylphenyl]phenyl]-bis(5-tert-butyl-2,3-dimethylphenoxy)phosphane is sourced from PubChem (CID 141246742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).